6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole

C20H31BrFN — CID 58172242

IUPAC6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole
SMILESCC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2c(F)cc(Br)cc21
InChIInChI=1S/C20H31BrFN/c1-17(2,3)20(18(4,5)6)12-23(19(7,8)9)15-11-13(21)10-14(22)16(15)20/h10-11H,12H2,1-9H3
InChIKeyOERCSNBFXCAQOQ-UHFFFAOYSA-N
MW384.38 g/mol
LogP6.54
Rot. Bonds

About 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole

6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole (PubChem CID 58172242) has the molecular formula C20H31BrFN and a molecular weight of 384.38 g/mol. Its IUPAC name is 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole.

Molecular Properties

Compound Name6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole
PubChem CID58172242
Molecular FormulaC20H31BrFN
Molecular Weight384.38 g/mol
Exact Mass383.16
IUPAC Name6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole
SMILESCC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2c(F)cc(Br)cc21
InChIInChI=1S/C20H31BrFN/c1-17(2,3)20(18(4,5)6)12-23(19(7,8)9)15-11-13(21)10-14(22)16(15)20/h10-11H,12H2,1-9H3
InChIKeyOERCSNBFXCAQOQ-UHFFFAOYSA-N
XLogP6.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole?
The IUPAC name of 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole (CID 58172242) is 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole.
What is the SMILES notation for 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole?
The canonical SMILES for 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole is CC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2c(F)cc(Br)cc21.
What is the InChIKey of 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole?
The InChIKey is OERCSNBFXCAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrFN/c1-17(2,3)20(18(4,5)6)12-23(19(7,8)9)15-11-13(21)10-14(22)16(15)20/h10-11H,12H2,1-9H3.
What are the key properties of 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole?
6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole has a molecular weight of 384.38 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3,3-tritert-butyl-4-fluoro-2H-indole is sourced from PubChem (CID 58172242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).